Discovering deposition process regimes: leveraging unsupervised learning for process insights, surrogate modeling, and sensitivity analysis

TL;DR

This paper presents a data-driven approach using unsupervised learning, surrogate modeling, and sensitivity analysis to identify and analyze process regimes in CVD reactors, improving understanding and optimization without extensive experiments.

Contribution

The study introduces a novel combination of clustering, surrogate modeling, and sensitivity analysis to elucidate process regimes and physical mechanisms in CVD reactors.

Findings

Identification of distinct process regimes via clustering.

Development of an accurate Polynomial Chaos Expansion surrogate model.

Sensitivity analysis revealing key input variables across regimes.

Abstract

This work introduces a comprehensive approach utilizing data-driven methods to elucidate the deposition process regimes in Chemical Vapor Deposition (CVD) reactors and the interplay of physical mechanism that dominate in each one of them. Through this work, we address three key objectives. Firstly, our methodology relies on process outcomes, derived by a detailed CFD model, to identify clusters of "outcomes" corresponding to distinct process regimes, wherein the relative influence of input variables undergoes notable shifts. This phenomenon is experimentally validated through Arrhenius plot analysis, affirming the efficacy of our approach. Secondly, we demonstrate the development of an efficient surrogate model, based on Polynomial Chaos Expansion (PCE), that maintains accuracy, facilitating streamlined computational analyses. Finally, as a result of PCE, sensitivity analysis is made possible by means of Sobol' indices, that quantify the impact of process inputs across identified regimes. The insights gained from our analysis contribute to the formulation of hypotheses regarding phenomena occurring beyond the transition regime. Notably, the significance of temperature even in the diffusion-limited regime, as evidenced by the Arrhenius plot, suggests activation of gas phase reactions at elevated temperatures. Importantly, our proposed methods yield insights that align with experimental observations and theoretical principles, aiding decision-making in process design and optimization. By circumventing the need for costly and time-consuming experiments, our approach offers a pragmatic pathway towards enhanced process efficiency. Moreover, this study underscores the potential of data-driven computational methods for innovating reactor design paradigms.